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MAYBRIDGE-ZINC00154756

 MMsINC code: MMs02142697
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC(=O)CCCC(=O)Nc1ccccc1C#N
InChI:   InChI=1/C12H12N2O3/c13-8-9-4-1-2-5-10(9)14-11(15)6-3-7-12(16)17/h1-2,4-5H,3,6-7H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.89935  SlogP: 1.75168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183851  Sterimol/B1: 2.55272  Sterimol/B2: 2.88768  Sterimol/B3: 3.2948
  Sterimol/B4: 6.51636  Sterimol/L: 15.4397 
 
 Surface and Volume Properties
  Accessible surface: 460.036  Positive charged surface: 268.678  Negative charged surface: 191.357  Volume: 219.875
  Hydrophobic surface: 256.903  Hydrophilic surface: 203.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02142698
MAYBRIDGE-ZINC00154756